2-(Hydroxymethylidene)-3,3-dimethylbutanal | 88905-15-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(Hydroxymethylidene)-3,3-dimethylbutanal
• 英文别名: 2-(hydroxymethylidene)-3,3-dimethylbutanal
• CAS: 88905-15-1
• 化学式: C₇H₁₂O₂
• 分子量: 128.171
• InChiKey: AAHZSQRHGWFWSJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(Hydroxymethylidene)-3,3-dimethylbutanal 在 盐酸 、 三氯氧磷 作用下， 以 乙醇 、 水 为溶剂， 反应 43.17h， 生成 5-(tert-butyl)-2-chloropyrimidine
  参考文献：
  名称：

  [EN] NEW AZIRIDINE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND THEIR USE AS ACETYL-COA CARBOXYLASE INHIBITORS
  [FR] NOUVEAUX COMPOSÉS AZIRIDINE, COMPOSITIONS PHARMACEUTIQUES ET LEUR UTILISATION EN TANT QU'INHIBITEURS D'ACÉTYL-COA CARBOXYLASE

  摘要：

  该发明涉及公式（I）中的新的氮杂环丙烷衍生物，其中Ar1，Ar2，X，R，T和L如描述中所定义，其用作药物，其治疗用途的方法以及含有它们的药物组合物。

  公开号：

  WO2013092616A1
• 作为产物：
  描述：

  4-(3,3-二甲基丁-1-烯基)吗啉 在 chloromethylenemorpholinium chloride 作用下， 以56%的产率得到2-(Hydroxymethylidene)-3,3-dimethylbutanal
  参考文献：
  名称：

  Malonaldehyde derivatives: a general one- or two-step synthesis from substituted acetic acids

  摘要：

  DOI：

  10.1021/jo00181a034

文献信息

• [EN] NEW AZIRIDINE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND THEIR USE AS ACETYL-COA CARBOXYLASE INHIBITORS<br/>[FR] NOUVEAUX COMPOSÉS AZIRIDINE, COMPOSITIONS PHARMACEUTIQUES ET LEUR UTILISATION EN TANT QU'INHIBITEURS D'ACÉTYL-COA CARBOXYLASE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2013092616A1

  公开（公告）日：2013-06-27

  The invention relates to new azetidine derivatives of the formula (I) wherein Ar1, Ar2, X, R, T and L are as defined in the description, to their use as medicaments, to methods for their therapeutic use and to pharmaceutical compositions containing them.

  该发明涉及公式（I）中的新的氮杂环丙烷衍生物，其中Ar1，Ar2，X，R，T和L如描述中所定义，其用作药物，其治疗用途的方法以及含有它们的药物组合物。
• Heterocyclic Insecticides Acting at the GABA-Gated Chloride Channel: 5-Alkyl-2-arylpyrimidines and -1,3-thiazines
  作者：David A. Pulman、Ian H. Smith、John P. Larkin、John E. Casida

  DOI：10.1002/(sici)1096-9063(199603)46:3<237::aid-ps359>3.0.co;2-p

  日期：1996.3

  5-tert-Butyl-2-(4-ethynylphenyl)pyrimidine and the corresponding 2,5-disubstituted-4H-1,3-thiazine block the GABA-gated chloride channel at c.20 and c.200 nM, respectively, measured as 50% inhibition of the binding of 1-(-4-ethynylphenyl)-4-[H-3]propyl-2,6,7-trioxabicyclo[2.22]octane (4'-ethynyl-4-n-[H-3]propylbicycloorthobenzoate; [H-3]EBOB) in house fly and mouse brain membranes, and they are also toxic to topically-treated dies with LD(50) values of 6-27 mu g g(-1) alone and 2-6 mu g g(-1) with piperonyl butoxide (PB) as synergist. In the pyrimidine series, the general pattern of effectiveness of substituents in the 5-position is tert-butyl > isopropyl approximate to cyclohexyl approximate to cyclopropyl > methyl, phenyl and 3- and 4-fluorophenyl, and in the 2-position is 4-ethynylphenyl much greater than 4-bromophenyl. These planar pyrimidines and nearly-planar 4H-1,3-thiazines with 2-ethynylphenyl or 2-bromophenyl and 5-tert-butyl or 5-isopropyl substituents are more effective than the corresponding 6H-1,3-thiazine, 6-oxo-1,3-thiazines and 4,6-dioxo-1,3-thiazine examined, but they are less active than the analogous conformationally flexible trans-1,3-dioxanes and -1,3-dithianes. The heterocyclic moiety confers a region of high electron density and positions the 2- and 5-substituents in a linear or parallel relationship for optimal affinity at the receptor. Two observations indicate that the new pyrimidines and thiazines probably act as chloride channel blockers. First, the poisoning signs are identical to those of EBOB in both mice and house flies. Second, each of the pyrimidines, thiazines and dioxanes falls on the same correlation line for inhibition of [H-3]EBOB binding and toxicity to house flies (with PB) as that obtained earlier for EBOB analogs, dithianes and polychlorocycloalkanes, suggesting that they all act at the same or closely coupled binding sites in the GABA-gated chloride channel.
• PYRIMIDINE-SUBSTITUTED PYRROLIDINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF
  申请人：FLECK Martin

  公开号：US20140315882A1

  公开（公告）日：2014-10-23

  The invention relates to new pyrrolidine derivatives of the formula wherein R 1 to R 3 , Ar, L T and n are as defined in the description and claims, to their use as medicaments, to methods for their therapeutic use and to pharmaceutical compositions containing them.

  该发明涉及新的吡咯烷衍生物，其化学式为R1至R3，Ar，LT和n如描述和权利要求中所定义的，以及它们作为药物的用途，用于它们的治疗用途的方法，以及含有它们的药物组合物。
• Malonaldehyde derivatives: a general one- or two-step synthesis from substituted acetic acids
  作者：Rudolf Knorr、Peter Loew、Petra Hassel、Hildegard Bronberger

  DOI：10.1021/jo00181a034

  日期：1984.4